N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase编号: 507564
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: O=C(N(CCc1scnc1C)C)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C18H20N4O2S/c1-12-14-6-4-5-7-15(14)18(24)22(20-12)10-17(23)21(3)9-8-16-13(2)19-11-25-16/h4-7,11H,8-10H2,1-3H3
• InChIKey: ASWBRMLHRAXPRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC传统名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
• 别名: N-methyl-2-(4-methyl-1-oxo-2(1H)-phthalazinyl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.643941
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1125119
• LogD (pH = 7.4): 1.1128355
• Log P: 1.1128397
• 摩尔折射率: 97.6552 cm^3
• 极化性: 36.406925 Å^3
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.53
• LOG S: -2.25
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5